1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate

C15H25NO5 — CID 59532886

IUPAC1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)C(=O)NCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H25NO5/c1-11(2)15(19)16-9-5-6-10-20-13(17)7-8-14(18)21-12(3)4/h12H,1,5-10H2,2-4H3,(H,16,19)
InChIKeyPRIMJLAWCDSIOM-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.73
Rot. Bonds10

About 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate

1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate (PubChem CID 59532886) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
PubChem CID59532886
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)C(=O)NCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H25NO5/c1-11(2)15(19)16-9-5-6-10-20-13(17)7-8-14(18)21-12(3)4/h12H,1,5-10H2,2-4H3,(H,16,19)
InChIKeyPRIMJLAWCDSIOM-UHFFFAOYSA-N
XLogP1.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
Methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate
CID 58451792
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
4-(2-Methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate
CID 58715977
1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate
CID 59342783
Propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 59532836
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
CID 59532849
Propan-2-yl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate
CID 59532860
2-methyl-N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532888
Propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
CID 59532893
Propan-2-yl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 59532919

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate?
The IUPAC name of 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate (CID 59532886) is 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate.
What is the SMILES notation for 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate?
The canonical SMILES for 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate is C=C(C)C(=O)NCCCCOC(=O)CCC(=O)OC(C)C.
What is the InChIKey of 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate?
The InChIKey is PRIMJLAWCDSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-11(2)15(19)16-9-5-6-10-20-13(17)7-8-14(18)21-12(3)4/h12H,1,5-10H2,2-4H3,(H,16,19).
What are the key properties of 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate?
1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate has a molecular weight of 299.37 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate is sourced from PubChem (CID 59532886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).